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CHEMBRIDGE-ZINC04976589

 MMsINC code: MMs00816425
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(CCC(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)C(O)=O)C
InChI:   InChI=1/C16H20N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,10,13H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/b14-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.4718  SlogP: 1.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176607  Sterimol/B1: 2.42351  Sterimol/B2: 4.55963  Sterimol/B3: 6.74526
  Sterimol/B4: 7.33297  Sterimol/L: 15.5599 
 
 Surface and Volume Properties
  Accessible surface: 596.808  Positive charged surface: 335.117  Negative charged surface: 261.691  Volume: 311.875
  Hydrophobic surface: 415.032  Hydrophilic surface: 181.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00816426
CHEMBRIDGE-ZINC04976589